4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid

C18H16N2O7 — CID 174532837

IUPAC4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(CNC(=O)c2c(C(=O)O)ccc(C)c2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O7/c1-9-3-5-11(7-13(9)20(26)27)8-19-16(21)15-12(17(22)23)6-4-10(2)14(15)18(24)25/h3-7H,8H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)
InChIKeyFUQHJHKTGUXVFV-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.54
Rot. Bonds6

About 4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid

4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 174532837) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is 4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID174532837
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(CNC(=O)c2c(C(=O)O)ccc(C)c2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O7/c1-9-3-5-11(7-13(9)20(26)27)8-19-16(21)15-12(17(22)23)6-4-10(2)14(15)18(24)25/h3-7H,8H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)
InChIKeyFUQHJHKTGUXVFV-UHFFFAOYSA-N
XLogP2.54
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid (CID 174532837) is 4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid is Cc1ccc(CNC(=O)c2c(C(=O)O)ccc(C)c2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is FUQHJHKTGUXVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7/c1-9-3-5-11(7-13(9)20(26)27)8-19-16(21)15-12(17(22)23)6-4-10(2)14(15)18(24)25/h3-7H,8H2,1-2H3,(H,19,21)(H,22,23)(H,24,25).
What are the key properties of 4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid?
4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 372.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174532837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).